ChemFOnt: Showing chemical card for 5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid (CFc000237790)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:27 UTC

Chemfont ID

CFc000237790

Molecule Identification

Common Name

5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid

Definition

5-[(6-carbamimidamido-1-hydroxyhexylidene)amino]pentanoic acid belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Based on a literature review very few articles have been published on 5-[(6-carbamimidamido-1-hydroxyhexylidene)amino]pentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-[(6-Carbamimidamido-1-hydroxyhexylidene)amino]pentanoate	Generator
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoate	Generator
SF-6,5	MeSH

Chemical Formula

C₁₂H₂₄N₄O₃

Average Molecular Weight

272.349

Monoisotopic Molecular Weight

272.184840649

IUPAC Name

5-{6-[(diaminomethylidene)amino]hexanamido}pentanoic acid

Traditional Name

5-{6-[(diaminomethylidene)amino]hexanamido}pentanoic acid

CAS Registry Number

Not Available

SMILES

NC(N)=NCCCCCC(=O)NCCCCC(O)=O

InChI Identifier

InChI=1S/C12H24N4O3/c13-12(14)16-9-4-1-2-6-10(17)15-8-5-3-7-11(18)19/h1-9H2,(H,15,17)(H,18,19)(H4,13,14,16)

InChI Key

BULXDAAOZVOYBI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Straight chain fatty acid
Fatty acid
Carboxamide group
Guanidine
Secondary carboxylic acid amide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.27 g/L	ALOGPS
logP	-0.15	ALOGPS
logP	-1.9	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.17	ChemAxon
pKa (Strongest Basic)	11.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	130.8 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	71.94 m³·mol⁻¹	ChemAxon
Polarizability	30.57 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0258266

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

112660

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid (CFc000237790)

MOL for CFc000237790 (5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid)

3D MOL for CFc000237790 (5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid)

3D SDF for CFc000237790 (5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid)

3D-SDF for CFc000237790 (5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid)

PDB for CFc000237790 (5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid)

3D PDB for CFc000237790 (5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid)

SMILES for CFc000237790 (5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid)

INCHI for CFc000237790 (5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid)

Structure for CFc000237790 (5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid)

3D Structure for CFc000237790 (5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid)